5-bromo-6-chloropyridin-3-ol

• ChemBase ID: 52690
• Molecular Formular: C5H3BrClNO
• Molecular Mass: 208.44042
• Monoisotopic Mass: 206.9086534
• SMILES: c1(c(ncc(c1)O)Cl)Br
• Canonical SMILES: Oc1cnc(c(c1)Br)Cl
• InChI: InChI=1S/C5H3BrClNO/c6-4-1-3(9)2-8-5(4)7/h1-2,9H
• InChIKey: XUROMMQAFZTGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridin-3-ol
• IUPAC Traditional name: 5-bromo-6-chloropyridin-3-ol
• Synonyms: 5-Bromo-6-chloropyridin-3-ol

Database IDs

• CAS Number: 130115-85-4
• MDL Number: MFCD09835248
• PubChem SID: 162057453
• PubChem CID: 14595226

CALCULATED PROPERTIES

• Acid pKa: 7.705115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0423353
• LogD (pH = 7.4): 1.8744401
• Log P: 2.0449824
• Molar Refractivity: 39.3709 cm^3
• Polarizability: 15.064021 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%